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Add background job submission with progress tracking and graceful termination - #129
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增加了 scf-setup 中复制提交脚本的功能（原本只能让pesmaker自动生成）；如果启用了脚本复制功能，submit.sh 会按照给定的模板直接复制，如果没有启用原样复制功能，则按照 pesmaker 原本的设置生成 submit.sh 脚本
…pesmaker submit‘.
add explanation to the termination signal "subprocess.CalledProcessError: Command '['bash', 'submit.sh']' returned non-zero exit status 143." when a vasp single point process is killed
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good to see your commit |
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Summary
This PR improves the job submission workflow, especially for large batches of single-point calculations.
It adds:
Motivation
Submitting a large number of single-point calculations can take a long time, and previously there was limited visibility into the submission progress.
These changes make the workflow easier to monitor and allow it to terminate more cleanly when interrupted.
Main changes
pesmaker submitTesting
The following checks pass locally:
python -m pytest tests/test_job_scripts.py tests/test_submit_background.py python -m ruff check .